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Artigo de periodico
Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds (2025)
Saraiva, Leonardo Figueiredo ; Carneiro Neto, Albano Neto ; Bispo Junior, Airton Germano ; Quintano, Mateus Macedo ; Kraka, Elfi ; Carlos, Luís D. ; Lima, Sérgio A. M. de ; Pires, Ana Maria ; Moura Junior, Renaldo T
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: LIGANTES, COMPOSTOS DE COORDENAÇÃO
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ABNT
SARAIVA, Leonardo Figueiredo et al. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds. Journal of Chemical Theory and Computation, v. 21, n. 6, p. 3066−3076, 2025Tradução . . Disponível em: https://dx.doi.org/10.1021/acs.jctc.4c01461. Acesso em: 08 nov. 2025.
APA
Saraiva, L. F., Carneiro Neto, A. N., Bispo Junior, A. G., Quintano, M. M., Kraka, E., Carlos, L. D., et al. (2025). Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds. Journal of Chemical Theory and Computation, 21( 6), 3066−3076. doi:10.1021/acs.jctc.4c01461
NLM
Saraiva LF, Carneiro Neto AN, Bispo Junior AG, Quintano MM, Kraka E, Carlos LD, Lima SAM de, Pires AM, Moura Junior RT. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 6): 3066−3076.[citado 2025 nov. 08 ] Available from: https://dx.doi.org/10.1021/acs.jctc.4c01461
Vancouver
Saraiva LF, Carneiro Neto AN, Bispo Junior AG, Quintano MM, Kraka E, Carlos LD, Lima SAM de, Pires AM, Moura Junior RT. Role of vibronic coupling for the dynamics of intersystem crossing in Eu3+ complexes: an avenue for brighter compounds [Internet]. Journal of Chemical Theory and Computation. 2025 ; 21( 6): 3066−3076.[citado 2025 nov. 08 ] Available from: https://dx.doi.org/10.1021/acs.jctc.4c01461
Artigo de periodico
Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations (2022)
Souza, Rafael Maglia de ; Romeu, Fábio Cavalcante; Ribeiro, Mauro Carlos Costa ; Karttunen, Mikko ; Dias, Luis Gustavo
Source: Journal of Chemical Theory and Computation. Unidades: IQ, FFCLRP
Subjects: ADSORÇÃO, SURFACTANTES, TERMODINÂMICA QUÍMICA
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ABNT
SOUZA, Rafael Maglia de et al. Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations. Journal of Chemical Theory and Computation, v. 18, p. 2042−2046, 2022Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.2c00109. Acesso em: 08 nov. 2025.
APA
Souza, R. M. de, Romeu, F. C., Ribeiro, M. C. C., Karttunen, M., & Dias, L. G. (2022). Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations. Journal of Chemical Theory and Computation, 18, 2042−2046. doi:10.1021/acs.jctc.2c00109
NLM
Souza RM de, Romeu FC, Ribeiro MCC, Karttunen M, Dias LG. Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations [Internet]. Journal of Chemical Theory and Computation. 2022 ; 18 2042−2046.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.2c00109
Vancouver
Souza RM de, Romeu FC, Ribeiro MCC, Karttunen M, Dias LG. Osmotic method for calculating surface pressure of monolayers in molecular dynamics simulations [Internet]. Journal of Chemical Theory and Computation. 2022 ; 18 2042−2046.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.2c00109
Artigo de periodico
Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR (2021)
Oliveira, Marcelo T. de; Alves, Júlia M.A.; Braga, Ataualpa Albert Carmo ; Wilson, David J. D.; Cristina A. Barboza
Source: Journal of Chemical Theory and Computation. Unidades: IQ, IQSC
Assunto: RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
OLIVEIRA, Marcelo T. de et al. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, v. 17, p. 6876-6885, 2021Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.1c00604. Acesso em: 08 nov. 2025.
APA
Oliveira, M. T. de, Alves, J. M. A., Braga, A. A. C., Wilson, D. J. D., & Cristina A. Barboza,. (2021). Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR. Journal of Chemical Theory and Computation, 17, 6876-6885. doi:10.1021/acs.jctc.1c00604
NLM
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604
Vancouver
Oliveira MT de, Alves JMA, Braga AAC, Wilson DJD, Cristina A. Barboza. Do Double-Hybrid Exchange−Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR [Internet]. Journal of Chemical Theory and Computation. 2021 ;17 6876-6885.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.1c00604
Artigo de periodico
Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents (2019)
Philips, Adam; Marchenko, Alex; Ducati, Lucas Colucci ; Autschbach, Jochen
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: SOLVENTE, RESSONÂNCIA MAGNÉTICA NUCLEAR
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ABNT
PHILIPS, Adam et al. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, v. 15, p. 509-519, 2019Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.8b00807. Acesso em: 08 nov. 2025.
APA
Philips, A., Marchenko, A., Ducati, L. C., & Autschbach, J. (2019). Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents. Journal of Chemical Theory and Computation, 15, 509-519. doi:10.1021/acs.jctc.8b00807
NLM
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Vancouver
Philips A, Marchenko A, Ducati LC, Autschbach J. Quadrupolar 14N NMR relaxation from force-field and Ab initio molecular dynamics in different solvents [Internet]. Journal of Chemical Theory and Computation. 2019 ; 15 509-519.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.8b00807
Artigo de periodico
Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems (2018)
Costa, Gustavo J; Borin, Antonio Carlos ; Custódio, Rogério; Vidal, Luciano N
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Assunto: ESPECTROSCOPIA RAMAN
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ABNT
COSTA, Gustavo J et al. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems. Journal of Chemical Theory and Computation, v. 14, n. 2, p. 843-855, 2018Tradução . . Disponível em: https://doi.org/10.1021/acs.jctc.7b01034. Acesso em: 08 nov. 2025.
APA
Costa, G. J., Borin, A. C., Custódio, R., & Vidal, L. N. (2018). Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems. Journal of Chemical Theory and Computation, 14( 2), 843-855. doi:10.1021/acs.jctc.7b01034
NLM
Costa GJ, Borin AC, Custódio R, Vidal LN. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 2): 843-855.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b01034
Vancouver
Costa GJ, Borin AC, Custódio R, Vidal LN. Fully anharmonic vibrational resonance Raman spectrum of diatomic sSystems [Internet]. Journal of Chemical Theory and Computation. 2018 ; 14( 2): 843-855.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/acs.jctc.7b01034
Artigo de periodico
Relaxation mechanisms of 5-azacytosine (2014)
Giussani, Angelo; Merchán, Manuela; Gobbo, João Paulo; Borin, Antonio Carlos
Source: Journal of Chemical Theory and Computation. Unidade: IQ
Subjects: RADIAÇÃO ULTRAVIOLETA, NUCLEOSÍDEOS
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ABNT
GIUSSANI, Angelo et al. Relaxation mechanisms of 5-azacytosine. Journal of Chemical Theory and Computation, v. 10, n. 9, p. 3915-3924, 2014Tradução . . Disponível em: https://doi.org/10.1021/ct5003175. Acesso em: 08 nov. 2025.
APA
Giussani, A., Merchán, M., Gobbo, J. P., & Borin, A. C. (2014). Relaxation mechanisms of 5-azacytosine. Journal of Chemical Theory and Computation, 10( 9), 3915-3924. doi:10.1021/ct5003175
NLM
Giussani A, Merchán M, Gobbo JP, Borin AC. Relaxation mechanisms of 5-azacytosine [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 9): 3915-3924.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/ct5003175
Vancouver
Giussani A, Merchán M, Gobbo JP, Borin AC. Relaxation mechanisms of 5-azacytosine [Internet]. Journal of Chemical Theory and Computation. 2014 ; 10( 9): 3915-3924.[citado 2025 nov. 08 ] Available from: https://doi.org/10.1021/ct5003175

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